[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone

C31H37BrN4O3 — CID 87888695

About [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone (PubChem CID 87888695) has the molecular formula C31H37BrN4O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone
• PubChem CID: 87888695
• Molecular Formula: C31H37BrN4O3
• Molecular Weight: 593.57 g/mol
• Exact Mass: 592.20
• IUPAC Name: [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone
• SMILES: CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccnc4cc(OC)ccc34)CC2)CC1
• InChI: InChI=1S/C31H37BrN4O3/c1-4-39-34-29(22-5-7-24(32)8-6-22)23-12-17-36(18-13-23)31(2)14-19-35(20-15-31)30(37)27-11-16-33-28-21-25(38-3)9-10-26(27)28/h5-11,16,21,23H,4,12-15,17-20H2,1-3H3/b34-29-
• InChIKey: FRDJFTQQRFPHPE-BNIPGBBVSA-N
• XLogP: 6.15
• TPSA: 67.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone?

The IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone (CID 87888695) is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone.

What is the SMILES notation for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone?

The canonical SMILES for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone is CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccnc4cc(OC)ccc34)CC2)CC1.

What is the InChIKey of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone?

The InChIKey is FRDJFTQQRFPHPE-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H37BrN4O3/c1-4-39-34-29(22-5-7-24(32)8-6-22)23-12-17-36(18-13-23)31(2)14-19-35(20-15-31)30(37)27-11-16-33-28-21-25(38-3)9-10-26(27)28/h5-11,16,21,23H,4,12-15,17-20H2,1-3H3/b34-29-.

What are the key properties of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone?

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone has a molecular weight of 593.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone is sourced from PubChem (CID 87888695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).